(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

C52H59N5O7 — CID 86579936

About (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 86579936) has the molecular formula C52H59N5O7 and a molecular weight of 866.07 g/mol. Its IUPAC name is (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

• Compound Name: (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
• PubChem CID: 86579936
• Molecular Formula: C52H59N5O7
• Molecular Weight: 866.07 g/mol
• Exact Mass: 865.44
• IUPAC Name: (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
• SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
• InChI: InChI=1S/C37H38N2O6.C15H21N3O/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34;1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h5-10,17-20,28-29H,11-16,21H2,1-4H3;4,6,8-11,18H,3,5,7,16H2,1-2H3/t28-,29+;/m1./s1
• InChIKey: HUUUSFPCPOZUNP-XZVFQGBBSA-N
• XLogP: 9.66
• TPSA: 122.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.07
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?

The IUPAC name of (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (CID 86579936) is (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine.

What is the SMILES notation for (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?

The canonical SMILES for (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine is COc1cc(NC(C)CCCN)c2ncccc2c1.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C.

What is the InChIKey of (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?

The InChIKey is HUUUSFPCPOZUNP-XZVFQGBBSA-N. The full InChI is InChI=1S/C37H38N2O6.C15H21N3O/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34;1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h5-10,17-20,28-29H,11-16,21H2,1-4H3;4,6,8-11,18H,3,5,7,16H2,1-2H3/t28-,29+;/m1./s1.

What are the key properties of (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?

(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 866.07 g/mol, XLogP of 9.66, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene;4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 86579936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).